3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one

C18H31NO2 — CID 135442491

IUPAC3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC
InChIInChI=1S/C18H31NO2/c1-5-7-8-9-11-19-14-12-18(3,4)13-16(21)17(14)15(20)10-6-2/h20H,5-13H2,1-4H3/b17-15?,19-14+
InChIKeyAUTQZLFOSDKPTH-LVMDTKJSSA-N
MW293.45 g/mol
LogP5.01
Rot. Bonds7

About 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one

3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135442491) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135442491
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC
InChIInChI=1S/C18H31NO2/c1-5-7-8-9-11-19-14-12-18(3,4)13-16(21)17(14)15(20)10-6-2/h20H,5-13H2,1-4H3/b17-15?,19-14+
InChIKeyAUTQZLFOSDKPTH-LVMDTKJSSA-N
XLogP5.01
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Butanoyl-5,5-dimethyl-3-(propylamino)cyclohex-2-en-1-one
CID 135423493
2-Butanoyl-3-(butylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 135423494
6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135519983
2-Butanoyl-3-(hexylamino)-5,5-dimethylcyclohex-2-en-1-one
CID 135423495
2-Butanoyl-3-[(2-hydroxyethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 135421517
Cambridge id 5575214
CID 135439136
Cambridge id 5219980
CID 135401878
5,5-Dimethyl-2-[1-(methylamino)butylidene]cyclohexane-1,3-dione
CID 135421522
5,5-Dimethyl-2-[1-(propan-2-ylamino)ethylidene]cyclohexane-1,3-dione
CID 135472562
2-(1-(Hexylamino)ethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 137334075
6-[[2-(1-Hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135441907
2-(1-Hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
CID 135444516

Frequently Asked Questions

What is the IUPAC name of 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (CID 135442491) is 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is CCCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)CCC.
What is the InChIKey of 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is AUTQZLFOSDKPTH-LVMDTKJSSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-7-8-9-11-19-14-12-18(3,4)13-16(21)17(14)15(20)10-6-2/h20H,5-13H2,1-4H3/b17-15?,19-14+.
What are the key properties of 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 293.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylimino-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135442491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).